Molecule card · MolClass #16596

1975775

1975775: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16596
InChIKey: JOMPOPOEVBEWNN-UHFFFAOYSA-N
Canonical SMILES: CCCC=3OC(N)=C(C#N)C(c2c(C)nn(c1ccccc1)c2Cl)C=3(C(=O)OCC)
Standard InChI: InChI=1S/C22H23ClN4O3/c1-4-9-16-19(22(28)29-5-2)18(15(12-24)21(25)30-16)17-13(3)26-27(20(17)23)14-10-7-6-8-11-14/h6-8,10-11,18H,4-5,9,25H2,1-3H3
Stored Murcko scaffold: n1cc(cn1-c2ccccc2)C3C=COC=C3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.897 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.081; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1975775